CID 497696

1-[(4-fluorophenyl)methylsulfanyl]-7-nitro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

Structural Information

Molecular Formula
C15H9FN4O2S2
SMILES
C1=CC(=CC=C1CSC2=NN=C3N2C4=C(S3)C=CC(=C4)[N+](=O)[O-])F
InChI
InChI=1S/C15H9FN4O2S2/c16-10-3-1-9(2-4-10)8-23-14-17-18-15-19(14)12-7-11(20(21)22)5-6-13(12)24-15/h1-7H,8H2
InChIKey
DVUXBLICMCXKAD-UHFFFAOYSA-N
Compound name
1-[(4-fluorophenyl)methylsulfanyl]-7-nitro-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.0151 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.02238 173.6
[M+Na]+ 383.00432 186.5
[M-H]- 359.00782 179.4
[M+NH4]+ 378.04892 188.7
[M+K]+ 398.97826 175.8
[M+H-H2O]+ 343.01236 170.8
[M+HCOO]- 405.01330 187.8
[M+CH3COO]- 419.02895 204.9
[M+Na-2H]- 380.98977 178.3
[M]+ 360.01455 178.7
[M]- 360.01565 178.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.